2-(2-methoxy-4-methylphenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole

• ChemBase编号: 639092
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-15-8-9-19(20(12-15)26-2)27-14-21-23-17(13-28-21)22(25)24-11-10-18(24)16-6-4-3-5-7-16/h3-9,12-13,18H,10-11,14H2,1-2H3
• InChIKey: MJWZUHOGUPZNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(2-phenylazetidine-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-4-[(2-phenylazetidin-1-yl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2673733
• LogD (pH = 7.4): 3.2673733
• Log P: 3.2673733
• 摩尔折射率: 104.3536 cm^3
• 极化性: 39.937664 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6